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PEPTECH-ZINC04241273

 MMsINC code: MMs02617204
Type: Neutral
Formula: C8H13NO2
SMILES:   OC(=O)C1(NCCC1)CC=C
InChI:   InChI=1/C8H13NO2/c1-2-4-8(7(10)11)5-3-6-9-8/h2,9H,1,3-6H2,(H,10,11)/t8-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.6451 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 155.197 g/mol  logS: -0.5973  SlogP: 0.7693  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.302114  Sterimol/B1: 2.48424  Sterimol/B2: 3.23471  Sterimol/B3: 3.70804
  Sterimol/B4: 5.66048  Sterimol/L: 10.2447 
 
 Surface and Volume Properties
  Accessible surface: 347.181  Positive charged surface: 235.98  Negative charged surface: 111.201  Volume: 158.375
  Hydrophobic surface: 213.175  Hydrophilic surface: 134.006
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.